1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(1H-imidazol-1-yl)butan-2-yl]urea

• ChemBase编号: 764054
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC(Cn2cncc2)CC)ccc1)N(C)C
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24N6O3S/c1-4-13(11-22-9-8-17-12-22)18-16(23)19-14-6-5-7-15(10-14)20-26(24,25)21(2)3/h5-10,12-13,20H,4,11H2,1-3H3,(H2,18,19,23)
• InChIKey: VCKLVQCUPCEVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(1H-imidazol-1-yl)butan-2-yl]urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[1-(imidazol-1-yl)butan-2-yl]urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[1-(1H-imidazol-1-ylmethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 10.729038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21991965
• LogD (pH = 7.4): 0.24427223
• Log P: 0.31154796
• 摩尔折射率: 100.629 cm^3
• 极化性: 38.838413 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.65
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 6